(5S)-1-prop-2-enyl-5-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]-4,5,6,7-tetrahydroindazole-3-carboxylic acid

C21H30N4O3 — CID 95205083

IUPAC(5S)-1-prop-2-enyl-5-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]-4,5,6,7-tetrahydroindazole-3-carboxylic acid
SMILESC=CCn1nc(C(=O)O)c2c1CC[C@H](N1CCC(C(=O)N3CCCC3)CC1)C2
InChIInChI=1S/C21H30N4O3/c1-2-9-25-18-6-5-16(14-17(18)19(22-25)21(27)28)23-12-7-15(8-13-23)20(26)24-10-3-4-11-24/h2,15-16H,1,3-14H2,(H,27,28)/t16-/m0/s1
InChIKeyBWLVUEISUSEDOG-INIZCTEOSA-N
MW386.50 g/mol
LogP1.96
Rot. Bonds5

About (5S)-1-prop-2-enyl-5-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]-4,5,6,7-tetrahydroindazole-3-carboxylic acid

(5S)-1-prop-2-enyl-5-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]-4,5,6,7-tetrahydroindazole-3-carboxylic acid (PubChem CID 95205083) has the molecular formula C21H30N4O3 and a molecular weight of 386.50 g/mol. Its IUPAC name is (5S)-1-prop-2-enyl-5-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]-4,5,6,7-tetrahydroindazole-3-carboxylic acid.

Molecular Properties

Compound Name(5S)-1-prop-2-enyl-5-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]-4,5,6,7-tetrahydroindazole-3-carboxylic acid
PubChem CID95205083
Molecular FormulaC21H30N4O3
Molecular Weight386.50 g/mol
Exact Mass386.23
IUPAC Name(5S)-1-prop-2-enyl-5-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]-4,5,6,7-tetrahydroindazole-3-carboxylic acid
SMILESC=CCn1nc(C(=O)O)c2c1CC[C@H](N1CCC(C(=O)N3CCCC3)CC1)C2
InChIInChI=1S/C21H30N4O3/c1-2-9-25-18-6-5-16(14-17(18)19(22-25)21(27)28)23-12-7-15(8-13-23)20(26)24-10-3-4-11-24/h2,15-16H,1,3-14H2,(H,27,28)/t16-/m0/s1
InChIKeyBWLVUEISUSEDOG-INIZCTEOSA-N
XLogP1.96
TPSA78.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.50
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5S)-1-prop-2-enyl-5-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]-4,5,6,7-tetrahydroindazole-3-carboxylic acid?
The IUPAC name of (5S)-1-prop-2-enyl-5-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]-4,5,6,7-tetrahydroindazole-3-carboxylic acid (CID 95205083) is (5S)-1-prop-2-enyl-5-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]-4,5,6,7-tetrahydroindazole-3-carboxylic acid.
What is the SMILES notation for (5S)-1-prop-2-enyl-5-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]-4,5,6,7-tetrahydroindazole-3-carboxylic acid?
The canonical SMILES for (5S)-1-prop-2-enyl-5-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]-4,5,6,7-tetrahydroindazole-3-carboxylic acid is C=CCn1nc(C(=O)O)c2c1CC[C@H](N1CCC(C(=O)N3CCCC3)CC1)C2.
What is the InChIKey of (5S)-1-prop-2-enyl-5-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]-4,5,6,7-tetrahydroindazole-3-carboxylic acid?
The InChIKey is BWLVUEISUSEDOG-INIZCTEOSA-N. The full InChI is InChI=1S/C21H30N4O3/c1-2-9-25-18-6-5-16(14-17(18)19(22-25)21(27)28)23-12-7-15(8-13-23)20(26)24-10-3-4-11-24/h2,15-16H,1,3-14H2,(H,27,28)/t16-/m0/s1.
What are the key properties of (5S)-1-prop-2-enyl-5-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]-4,5,6,7-tetrahydroindazole-3-carboxylic acid?
(5S)-1-prop-2-enyl-5-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]-4,5,6,7-tetrahydroindazole-3-carboxylic acid has a molecular weight of 386.50 g/mol, XLogP of 1.96, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-1-prop-2-enyl-5-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]-4,5,6,7-tetrahydroindazole-3-carboxylic acid is sourced from PubChem (CID 95205083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).